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Figure 5
The average percentage of recovered hydrogen bonds as a function of perturbation strength (Å) after refinement using either semi-empirical (PM7), ab initio (HF/6-31G-D3), density functional [RI-BP86/SV(P)] or standard (cctbx) refinement. The percentage of hydrogen bonds that remained in the perturbed models is also shown for comparison.

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
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